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http://repository.ipb.ac.id/handle/123456789/108343
Title: | Penambatan Molekuler Senyawa Aktif Jintan Hitam sebagai Inhibitor Enzim Kolinesterase dalam Pengembangan Terapi Alzheimer |
Other Titles: | Molecular Docking of Black Cumin Active Compound to Inhibits Cholinesterase Enzyme in the Development of Alzheimer’s Therapy |
Authors: | Sulistiyani, Sulistiyani Pratama, Rahadian Pangestu, Alifian Gigih |
Issue Date: | 2021 |
Publisher: | IPB University |
Abstract: | Asetilkolinesterase (AChE) dan Butirilkolinesterase (BChE) merupakan
dua jenis enzim kolinesterase yang berperan dalam penurunan kadar asetilkolin
sebagai gejala khas penyakit alzheimer. Jintan hitam memiliki beragam senyawa
aktif yang berpotensi menghambat aktivitas kedua enzim. Penelitian ini bertujuan
menganalisis interaksi beberapa senyawa aktif penting dari jintan hitam dalam
menghambat aktivitas kedua enzim. Senyawa uji terbaik dipilih berdasar analisis
sifat kemiripan obat yang memenuhi kriteria dalam bioavailabilitas, toksisitas dan
aspek farmakokinetik sebagai obat. Analisis penambatan molekul dilakukan
dengan perangkat lunak komputer PyRx Virtual Screening dan YASARA Structure.
Hasil penelitian menunjukkan 7 dari 25 senyawa uji diduga memiliki aktivitas
penghambatan pada enzim AChE dan BChE. Senyawa nigelicin berpotensi sebagai
inhibitor terbaik AChE (ΔG -7,74 kcal/mol; %BSS 69,23%). Senyawa nigelidin
berpotensi sebagai inhibitor terbaik BChE (ΔG -6,73 kcal/mol; %BSS 33,33%).
Ikatan inhibitor dan enzim pada keduanya didominasi interaksi hidrofobik dengan
cincin aromatik berjajar. Kedua senyawa tergolong kelompok alkaloid jintan hitam
yang berpotensi dikembangkan sebagai herbal terapi alzheimer. Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE) are two types of cholinesterase enzyme that plays important role in reducing acetylcholine as a symptom of alzheimer. Black cumin has a variety of active compounds and the potential to inhibit the activity of both enzymes. This study aims to analyze interaction of some crucial active compounds of black cumin in inhibiting AChE and BChE enzymes. Active compounds selected through drugs-likeness analysis that in compliance with bioavailability, toxicity and pharmacocinetics aspect. Docking simulation doing by the Pyrx Virtual Screening software and the YASARA Structure software. As a result, 7 of the 25 analyze compounds have the potential to inhibit activity of both enzymes. Nigelicin is the best compound that inhibits AChE (ΔG -7,74 kcal/mol; %BSS 69,23%). Nigelidin is the best compound that inhibits BChE (ΔG -6.73 kcal/mol; %BSS 33,33%). Both inhibitor and enzyme complex dominated by hydrophobic with lined aromatic structure. Both compounds are classified as alkaloid of black cumin that potential as alzheimer’s therapy. |
URI: | http://repository.ipb.ac.id/handle/123456789/108343 |
Appears in Collections: | UT - Biochemistry |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Cover.pdf Restricted Access | Cover | 2.4 MB | Adobe PDF | View/Open |
G84170074_Alifian Gigih Pangestu.pdf Restricted Access | Fulltext | 6.45 MB | Adobe PDF | View/Open |
Lampiran.pdf Restricted Access | Lampiran | 3.06 MB | Adobe PDF | View/Open |
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